USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 SER OG : rot 179:sc= 1.98 USER MOD Set 1.2: A 55 SER OG : rot -78:sc= 1.21 USER MOD Set 2.1: A 49 ASN : amide:sc= -0.323 K(o=-0.43,f=-1) USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.107 X(o=-0.43,f=-0.32) USER MOD Set 3.1: A 29 SER OG : rot -110:sc= 0.0172 USER MOD Set 3.2: A 36 HIS : +bothHN:sc= 1.47 K(o=1.5,f=-8.6!) USER MOD Single : A 16 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.085) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0.929 K(o=0.93,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.758 K(o=0.76,f=-9.1!) USER MOD Single : A 40 TYR OH : rot -38:sc= 1.17 USER MOD Single : A 46 ASN : amide:sc= -0.0682 K(o=-0.068,f=-1.5) USER MOD Single : A 48 ASN : amide:sc= 1.66 K(o=1.7,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.889 -1.194 0.957 1.00 1.00 N ATOM 115 CA ALA A 9 -4.782 -0.420 0.435 1.00 1.00 C ATOM 116 C ALA A 9 -4.150 -1.193 -0.727 1.00 1.00 C ATOM 117 O ALA A 9 -3.788 -0.603 -1.743 1.00 1.00 O ATOM 118 CB ALA A 9 -3.763 -0.223 1.562 1.00 1.00 C ATOM 0 HA ALA A 9 -5.117 0.553 0.074 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.919 0.358 1.192 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.234 0.308 2.390 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.411 -1.195 1.908 1.00 1.00 H new ATOM 124 N CYS A 10 -4.096 -2.519 -0.603 1.00 1.00 N ATOM 125 CA CYS A 10 -3.508 -3.408 -1.599 1.00 1.00 C ATOM 126 C CYS A 10 -4.273 -3.345 -2.937 1.00 1.00 C ATOM 127 O CYS A 10 -3.697 -3.555 -4.007 1.00 1.00 O ATOM 128 CB CYS A 10 -3.458 -4.823 -1.004 1.00 1.00 C ATOM 129 SG CYS A 10 -2.783 -6.138 -2.059 1.00 1.00 S ATOM 0 H CYS A 10 -4.467 -3.013 0.209 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.493 -3.090 -1.837 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.866 -4.785 -0.090 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.471 -5.106 -0.717 1.00 1.00 H new ATOM 134 N VAL A 11 -5.573 -3.059 -2.898 1.00 1.00 N ATOM 135 CA VAL A 11 -6.453 -2.934 -4.056 1.00 1.00 C ATOM 136 C VAL A 11 -6.618 -1.460 -4.489 1.00 1.00 C ATOM 137 O VAL A 11 -7.196 -1.197 -5.544 1.00 1.00 O ATOM 138 CB VAL A 11 -7.807 -3.615 -3.714 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.655 -3.912 -4.963 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.641 -4.961 -2.977 1.00 1.00 C ATOM 0 H VAL A 11 -6.063 -2.901 -2.017 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.013 -3.438 -4.916 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.303 -2.888 -3.071 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.589 -4.387 -4.664 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.873 -2.980 -5.485 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.105 -4.579 -5.626 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.623 -5.385 -2.767 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -7.074 -5.651 -3.602 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.108 -4.799 -2.040 1.00 1.00 H new ATOM 150 N LEU A 12 -6.109 -0.480 -3.731 1.00 1.00 N ATOM 151 CA LEU A 12 -6.333 0.944 -3.975 1.00 1.00 C ATOM 152 C LEU A 12 -5.086 1.619 -4.554 1.00 1.00 C ATOM 153 O LEU A 12 -3.969 1.250 -4.201 1.00 1.00 O ATOM 154 CB LEU A 12 -6.876 1.537 -2.660 1.00 1.00 C ATOM 155 CG LEU A 12 -6.741 3.056 -2.429 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.089 3.780 -2.498 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.077 3.329 -1.078 1.00 1.00 C ATOM 0 H LEU A 12 -5.520 -0.662 -2.918 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.077 1.124 -4.751 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.934 1.284 -2.594 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.375 1.030 -1.835 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.117 3.446 -3.233 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.938 4.846 -2.329 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.534 3.628 -3.481 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.755 3.382 -1.733 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.988 4.405 -0.927 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -6.684 2.900 -0.281 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.085 2.877 -1.062 1.00 1.00 H new ATOM 169 N PRO A 13 -5.237 2.621 -5.440 1.00 1.00 N ATOM 170 CA PRO A 13 -4.102 3.342 -5.989 1.00 1.00 C ATOM 171 C PRO A 13 -3.429 4.246 -4.952 1.00 1.00 C ATOM 172 O PRO A 13 -3.974 4.565 -3.896 1.00 1.00 O ATOM 173 CB PRO A 13 -4.640 4.140 -7.176 1.00 1.00 C ATOM 174 CG PRO A 13 -6.145 4.263 -6.925 1.00 1.00 C ATOM 175 CD PRO A 13 -6.496 3.131 -5.959 1.00 1.00 C ATOM 0 HA PRO A 13 -3.321 2.649 -6.302 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.169 5.121 -7.237 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.438 3.630 -8.118 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.393 5.234 -6.497 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.706 4.172 -7.855 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.129 3.495 -5.150 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.051 2.344 -6.470 1.00 1.00 H new ATOM 183 N ALA A 14 -2.228 4.697 -5.309 1.00 1.00 N ATOM 184 CA ALA A 14 -1.434 5.608 -4.502 1.00 1.00 C ATOM 185 C ALA A 14 -2.120 6.977 -4.485 1.00 1.00 C ATOM 186 O ALA A 14 -2.204 7.621 -5.533 1.00 1.00 O ATOM 187 CB ALA A 14 -0.029 5.702 -5.110 1.00 1.00 C ATOM 0 H ALA A 14 -1.775 4.432 -6.184 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.349 5.250 -3.476 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.580 6.383 -4.515 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.432 4.714 -5.116 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.099 6.076 -6.131 1.00 1.00 H new ATOM 193 N VAL A 15 -2.615 7.433 -3.333 1.00 1.00 N ATOM 194 CA VAL A 15 -3.180 8.776 -3.225 1.00 1.00 C ATOM 195 C VAL A 15 -2.050 9.713 -2.823 1.00 1.00 C ATOM 196 O VAL A 15 -1.375 9.509 -1.814 1.00 1.00 O ATOM 197 CB VAL A 15 -4.347 8.863 -2.233 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.091 10.202 -2.361 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.365 7.734 -2.432 1.00 1.00 C ATOM 0 H VAL A 15 -2.636 6.894 -2.467 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.604 9.060 -4.188 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.901 8.773 -1.243 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.912 10.232 -1.645 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.402 11.022 -2.158 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.487 10.303 -3.371 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.172 7.839 -1.706 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.775 7.787 -3.441 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.873 6.772 -2.291 1.00 1.00 H new ATOM 209 N GLN A 16 -1.861 10.738 -3.642 1.00 1.00 N ATOM 210 CA GLN A 16 -0.829 11.758 -3.473 1.00 1.00 C ATOM 211 C GLN A 16 -1.326 12.915 -2.599 1.00 1.00 C ATOM 212 O GLN A 16 -0.517 13.578 -1.956 1.00 1.00 O ATOM 213 CB GLN A 16 -0.334 12.257 -4.844 1.00 1.00 C ATOM 214 CG GLN A 16 0.034 11.103 -5.803 1.00 1.00 C ATOM 215 CD GLN A 16 0.996 11.476 -6.939 1.00 1.00 C ATOM 216 OE1 GLN A 16 1.713 10.627 -7.457 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.017 12.724 -7.388 1.00 1.00 N ATOM 0 H GLN A 16 -2.438 10.890 -4.469 1.00 1.00 H new ATOM 0 HA GLN A 16 0.016 11.305 -2.954 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.108 12.872 -5.303 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.537 12.896 -4.700 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.481 10.297 -5.221 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.884 10.709 -6.240 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.421 13.431 -6.958 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.629 12.977 -8.164 1.00 1.00 H new ATOM 226 N GLY A 17 -2.641 13.115 -2.538 1.00 1.00 N ATOM 227 CA GLY A 17 -3.289 14.194 -1.810 1.00 1.00 C ATOM 228 C GLY A 17 -3.302 15.493 -2.628 1.00 1.00 C ATOM 229 O GLY A 17 -2.660 15.570 -3.677 1.00 1.00 O ATOM 0 H GLY A 17 -3.306 12.505 -3.014 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.311 13.907 -1.564 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.770 14.362 -0.866 1.00 1.00 H new ATOM 233 N PRO A 18 -4.042 16.520 -2.181 1.00 1.00 N ATOM 234 CA PRO A 18 -4.243 17.763 -2.931 1.00 1.00 C ATOM 235 C PRO A 18 -3.085 18.776 -2.862 1.00 1.00 C ATOM 236 O PRO A 18 -3.182 19.848 -3.470 1.00 1.00 O ATOM 237 CB PRO A 18 -5.529 18.357 -2.337 1.00 1.00 C ATOM 238 CG PRO A 18 -5.521 17.869 -0.890 1.00 1.00 C ATOM 239 CD PRO A 18 -4.922 16.471 -1.017 1.00 1.00 C ATOM 0 HA PRO A 18 -4.302 17.541 -3.997 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.529 19.446 -2.392 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.414 18.010 -2.871 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -4.919 18.512 -0.248 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.524 17.844 -0.465 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.367 16.200 -0.119 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.702 15.721 -1.148 1.00 1.00 H new ATOM 247 N CYS A 19 -2.029 18.526 -2.086 1.00 1.00 N ATOM 248 CA CYS A 19 -0.941 19.477 -1.853 1.00 1.00 C ATOM 249 C CYS A 19 -0.049 19.691 -3.081 1.00 1.00 C ATOM 250 O CYS A 19 -0.295 19.170 -4.164 1.00 1.00 O ATOM 251 CB CYS A 19 -0.116 19.043 -0.635 1.00 1.00 C ATOM 252 SG CYS A 19 -1.047 19.123 0.903 1.00 1.00 S ATOM 0 H CYS A 19 -1.904 17.642 -1.593 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.400 20.444 -1.650 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.239 18.024 -0.787 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.766 19.679 -0.554 1.00 1.00 H new ATOM 257 N ARG A 20 0.970 20.540 -2.911 1.00 1.00 N ATOM 258 CA ARG A 20 2.023 20.804 -3.895 1.00 1.00 C ATOM 259 C ARG A 20 3.433 20.673 -3.310 1.00 1.00 C ATOM 260 O ARG A 20 4.415 21.013 -3.963 1.00 1.00 O ATOM 261 CB ARG A 20 1.777 22.135 -4.605 1.00 1.00 C ATOM 262 CG ARG A 20 0.749 22.014 -5.750 1.00 1.00 C ATOM 263 CD ARG A 20 -0.514 22.864 -5.574 1.00 1.00 C ATOM 264 NE ARG A 20 -1.422 22.356 -4.523 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.074 23.083 -3.603 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.836 24.388 -3.462 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.968 22.502 -2.815 1.00 1.00 N ATOM 0 H ARG A 20 1.088 21.081 -2.054 1.00 1.00 H new ATOM 0 HA ARG A 20 1.971 20.024 -4.654 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.424 22.869 -3.881 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.719 22.509 -5.005 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.233 22.297 -6.685 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.456 20.969 -5.847 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.224 23.886 -5.330 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.052 22.902 -6.521 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.568 21.347 -4.495 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.149 24.849 -4.059 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.341 24.925 -2.757 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.159 21.504 -2.909 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.465 23.053 -2.115 1.00 1.00 H new ATOM 281 N GLY A 21 3.515 20.269 -2.049 1.00 1.00 N ATOM 282 CA GLY A 21 4.768 19.945 -1.381 1.00 1.00 C ATOM 283 C GLY A 21 4.934 18.459 -1.706 1.00 1.00 C ATOM 284 O GLY A 21 3.916 17.778 -1.850 1.00 1.00 O ATOM 0 H GLY A 21 2.697 20.155 -1.451 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.598 20.540 -1.762 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.715 20.123 -0.307 1.00 1.00 H new ATOM 288 N TRP A 22 6.154 17.924 -1.736 1.00 1.00 N ATOM 289 CA TRP A 22 6.392 16.559 -2.180 1.00 1.00 C ATOM 290 C TRP A 22 7.164 15.777 -1.122 1.00 1.00 C ATOM 291 O TRP A 22 8.348 16.002 -0.888 1.00 1.00 O ATOM 292 CB TRP A 22 7.055 16.597 -3.563 1.00 1.00 C ATOM 293 CG TRP A 22 6.315 17.400 -4.608 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.871 18.376 -5.360 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.894 17.381 -4.985 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.910 18.960 -6.160 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.669 18.393 -5.967 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.756 16.648 -4.578 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.399 18.660 -6.509 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.479 16.897 -5.115 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.299 17.896 -6.087 1.00 1.00 C ATOM 0 H TRP A 22 6.997 18.424 -1.454 1.00 1.00 H new ATOM 0 HA TRP A 22 5.455 16.014 -2.298 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.059 17.007 -3.456 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.165 15.574 -3.924 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.913 18.657 -5.338 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.096 19.720 -6.815 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.870 15.874 -3.833 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.271 19.444 -7.241 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.633 16.317 -4.778 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.320 18.075 -6.507 1.00 1.00 H new ATOM 312 N GLU A 23 6.432 14.888 -0.470 1.00 1.00 N ATOM 313 CA GLU A 23 6.794 13.988 0.610 1.00 1.00 C ATOM 314 C GLU A 23 6.858 12.563 0.009 1.00 1.00 C ATOM 315 O GLU A 23 5.826 12.061 -0.444 1.00 1.00 O ATOM 316 CB GLU A 23 5.686 14.164 1.675 1.00 1.00 C ATOM 317 CG GLU A 23 5.650 13.144 2.808 1.00 1.00 C ATOM 318 CD GLU A 23 6.823 13.205 3.779 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.898 12.700 3.400 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.573 13.429 4.983 1.00 1.00 O ATOM 0 H GLU A 23 5.450 14.767 -0.717 1.00 1.00 H new ATOM 0 HA GLU A 23 7.761 14.183 1.074 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.792 15.156 2.115 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.721 14.142 1.168 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.727 13.283 3.371 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.611 12.145 2.374 1.00 1.00 H new ATOM 327 N PRO A 24 8.025 11.897 -0.066 1.00 1.00 N ATOM 328 CA PRO A 24 8.152 10.549 -0.623 1.00 1.00 C ATOM 329 C PRO A 24 7.477 9.520 0.283 1.00 1.00 C ATOM 330 O PRO A 24 7.729 9.426 1.487 1.00 1.00 O ATOM 331 CB PRO A 24 9.657 10.299 -0.752 1.00 1.00 C ATOM 332 CG PRO A 24 10.265 11.186 0.333 1.00 1.00 C ATOM 333 CD PRO A 24 9.326 12.390 0.363 1.00 1.00 C ATOM 0 HA PRO A 24 7.658 10.458 -1.590 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.903 9.249 -0.596 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.024 10.569 -1.742 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.300 10.678 1.297 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.287 11.478 0.090 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.270 12.816 1.365 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.682 13.179 -0.300 1.00 1.00 H new ATOM 341 N ARG A 25 6.623 8.696 -0.314 1.00 1.00 N ATOM 342 CA ARG A 25 5.975 7.566 0.347 1.00 1.00 C ATOM 343 C ARG A 25 6.122 6.341 -0.531 1.00 1.00 C ATOM 344 O ARG A 25 6.761 6.401 -1.577 1.00 1.00 O ATOM 345 CB ARG A 25 4.512 7.915 0.670 1.00 1.00 C ATOM 346 CG ARG A 25 4.397 8.917 1.822 1.00 1.00 C ATOM 347 CD ARG A 25 4.822 8.313 3.163 1.00 1.00 C ATOM 348 NE ARG A 25 4.693 9.290 4.257 1.00 1.00 N ATOM 349 CZ ARG A 25 5.620 10.200 4.600 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.812 10.233 4.008 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.327 11.095 5.537 1.00 1.00 N ATOM 0 H ARG A 25 6.355 8.796 -1.293 1.00 1.00 H new ATOM 0 HA ARG A 25 6.451 7.344 1.302 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.034 8.329 -0.218 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.971 7.004 0.928 1.00 1.00 H new ATOM 0 HG2 ARG A 25 5.016 9.788 1.606 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.367 9.268 1.894 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.209 7.438 3.380 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.855 7.971 3.099 1.00 1.00 H new ATOM 0 HE ARG A 25 3.829 9.275 4.799 1.00 1.00 H new ATOM 0 HH11 ARG A 25 7.037 9.558 3.277 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.500 10.933 4.285 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.410 11.084 5.984 1.00 1.00 H new ATOM 0 HH22 ARG A 25 6.019 11.793 5.810 1.00 1.00 H new ATOM 365 N TRP A 26 5.572 5.219 -0.092 1.00 1.00 N ATOM 366 CA TRP A 26 5.581 3.953 -0.801 1.00 1.00 C ATOM 367 C TRP A 26 4.134 3.546 -1.035 1.00 1.00 C ATOM 368 O TRP A 26 3.297 3.812 -0.178 1.00 1.00 O ATOM 369 CB TRP A 26 6.349 2.938 0.053 1.00 1.00 C ATOM 370 CG TRP A 26 7.834 3.088 -0.017 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.594 3.971 0.670 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.743 2.379 -0.899 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.910 3.860 0.261 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.052 2.915 -0.735 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.572 1.348 -1.839 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.140 2.451 -1.491 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.628 0.953 -2.673 1.00 1.00 C ATOM 378 CH2 TRP A 26 10.918 1.465 -2.470 1.00 1.00 C ATOM 0 H TRP A 26 5.088 5.166 0.804 1.00 1.00 H new ATOM 0 HA TRP A 26 6.077 4.015 -1.770 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.032 3.038 1.091 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.080 1.931 -0.267 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.230 4.656 1.421 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.679 4.408 0.647 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.615 0.854 -1.920 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.132 2.845 -1.324 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.447 0.252 -3.474 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.742 1.102 -3.066 1.00 1.00 H new ATOM 389 N ALA A 27 3.822 2.940 -2.178 1.00 1.00 N ATOM 390 CA ALA A 27 2.498 2.395 -2.438 1.00 1.00 C ATOM 391 C ALA A 27 2.642 1.077 -3.172 1.00 1.00 C ATOM 392 O ALA A 27 3.547 0.912 -4.003 1.00 1.00 O ATOM 393 CB ALA A 27 1.611 3.348 -3.245 1.00 1.00 C ATOM 0 H ALA A 27 4.481 2.815 -2.947 1.00 1.00 H new ATOM 0 HA ALA A 27 2.006 2.248 -1.476 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.636 2.888 -3.408 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.484 4.281 -2.695 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.080 3.555 -4.207 1.00 1.00 H new ATOM 399 N TYR A 28 1.735 0.155 -2.867 1.00 1.00 N ATOM 400 CA TYR A 28 1.672 -1.129 -3.525 1.00 1.00 C ATOM 401 C TYR A 28 0.975 -0.973 -4.862 1.00 1.00 C ATOM 402 O TYR A 28 0.040 -0.187 -5.003 1.00 1.00 O ATOM 403 CB TYR A 28 0.901 -2.142 -2.679 1.00 1.00 C ATOM 404 CG TYR A 28 0.785 -3.482 -3.384 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.931 -4.244 -3.675 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.467 -3.927 -3.834 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.819 -5.443 -4.396 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.596 -5.148 -4.514 1.00 1.00 C ATOM 409 CZ TYR A 28 0.553 -5.915 -4.799 1.00 1.00 C ATOM 410 OH TYR A 28 0.454 -7.108 -5.445 1.00 1.00 O ATOM 0 H TYR A 28 1.021 0.286 -2.150 1.00 1.00 H new ATOM 0 HA TYR A 28 2.690 -1.493 -3.665 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.404 -2.276 -1.721 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.095 -1.755 -2.464 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.901 -3.905 -3.342 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.343 -3.322 -3.655 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.707 -6.007 -4.643 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.571 -5.499 -4.818 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.486 -7.290 -5.653 1.00 1.00 H new ATOM 420 N SER A 29 1.516 -1.592 -5.899 1.00 1.00 N ATOM 421 CA SER A 29 0.894 -1.653 -7.200 1.00 1.00 C ATOM 422 C SER A 29 0.600 -3.116 -7.522 1.00 1.00 C ATOM 423 O SER A 29 1.559 -3.840 -7.792 1.00 1.00 O ATOM 424 CB SER A 29 1.844 -0.931 -8.143 1.00 1.00 C ATOM 425 OG SER A 29 1.672 0.439 -7.830 1.00 1.00 O ATOM 0 H SER A 29 2.415 -2.072 -5.853 1.00 1.00 H new ATOM 0 HA SER A 29 -0.074 -1.158 -7.279 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.875 -1.248 -7.989 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.601 -1.135 -9.186 1.00 1.00 H new ATOM 0 HG SER A 29 1.216 0.889 -8.571 1.00 1.00 H new ATOM 431 N PRO A 30 -0.675 -3.543 -7.613 1.00 1.00 N ATOM 432 CA PRO A 30 -0.999 -4.897 -8.049 1.00 1.00 C ATOM 433 C PRO A 30 -0.660 -5.067 -9.531 1.00 1.00 C ATOM 434 O PRO A 30 -0.198 -6.124 -9.938 1.00 1.00 O ATOM 435 CB PRO A 30 -2.493 -5.094 -7.766 1.00 1.00 C ATOM 436 CG PRO A 30 -3.057 -3.676 -7.683 1.00 1.00 C ATOM 437 CD PRO A 30 -1.880 -2.842 -7.183 1.00 1.00 C ATOM 0 HA PRO A 30 -0.418 -5.651 -7.518 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.975 -5.667 -8.558 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.652 -5.640 -6.836 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.409 -3.328 -8.654 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.904 -3.622 -6.999 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.913 -1.834 -7.597 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.906 -2.742 -6.098 1.00 1.00 H new ATOM 445 N LEU A 31 -0.792 -3.996 -10.322 1.00 1.00 N ATOM 446 CA LEU A 31 -0.416 -3.951 -11.735 1.00 1.00 C ATOM 447 C LEU A 31 1.096 -4.093 -11.953 1.00 1.00 C ATOM 448 O LEU A 31 1.529 -4.286 -13.083 1.00 1.00 O ATOM 449 CB LEU A 31 -0.945 -2.663 -12.372 1.00 1.00 C ATOM 450 CG LEU A 31 -2.447 -2.777 -12.688 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.999 -1.380 -12.945 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.739 -3.660 -13.910 1.00 1.00 C ATOM 0 H LEU A 31 -1.175 -3.113 -9.985 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.875 -4.811 -12.223 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.775 -1.824 -11.698 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.393 -2.453 -13.288 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.926 -3.247 -11.829 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -4.063 -1.445 -13.170 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.853 -0.762 -12.059 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.476 -0.932 -13.790 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.815 -3.701 -14.081 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.248 -3.240 -14.788 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.362 -4.667 -13.730 1.00 1.00 H new ATOM 464 N LEU A 32 1.902 -3.968 -10.895 1.00 1.00 N ATOM 465 CA LEU A 32 3.346 -4.202 -10.900 1.00 1.00 C ATOM 466 C LEU A 32 3.697 -5.392 -9.998 1.00 1.00 C ATOM 467 O LEU A 32 4.864 -5.762 -9.898 1.00 1.00 O ATOM 468 CB LEU A 32 4.044 -2.938 -10.389 1.00 1.00 C ATOM 469 CG LEU A 32 4.145 -1.832 -11.456 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.525 -0.499 -10.795 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.184 -2.161 -12.535 1.00 1.00 C ATOM 0 H LEU A 32 1.552 -3.691 -9.978 1.00 1.00 H new ATOM 0 HA LEU A 32 3.677 -4.431 -11.913 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.501 -2.554 -9.526 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.046 -3.197 -10.046 1.00 1.00 H new ATOM 0 HG LEU A 32 3.168 -1.759 -11.933 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.594 0.278 -11.556 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.763 -0.225 -10.065 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.487 -0.603 -10.294 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.219 -1.352 -13.265 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.165 -2.276 -12.073 1.00 1.00 H new ATOM 0 HD23 LEU A 32 4.908 -3.089 -13.035 1.00 1.00 H new ATOM 483 N GLN A 33 2.687 -5.944 -9.321 1.00 1.00 N ATOM 484 CA GLN A 33 2.724 -6.979 -8.310 1.00 1.00 C ATOM 485 C GLN A 33 3.806 -6.673 -7.263 1.00 1.00 C ATOM 486 O GLN A 33 4.472 -7.585 -6.768 1.00 1.00 O ATOM 487 CB GLN A 33 2.824 -8.356 -8.991 1.00 1.00 C ATOM 488 CG GLN A 33 2.349 -9.477 -8.053 1.00 1.00 C ATOM 489 CD GLN A 33 3.365 -10.608 -7.911 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.169 -11.707 -8.413 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.473 -10.367 -7.231 1.00 1.00 N ATOM 0 H GLN A 33 1.729 -5.639 -9.493 1.00 1.00 H new ATOM 0 HA GLN A 33 1.797 -7.004 -7.737 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.222 -8.360 -9.900 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.855 -8.542 -9.291 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.142 -9.056 -7.069 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.411 -9.884 -8.429 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.627 -9.448 -6.816 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.174 -11.100 -7.121 1.00 1.00 H new ATOM 500 N GLN A 34 4.029 -5.391 -6.944 1.00 1.00 N ATOM 501 CA GLN A 34 5.121 -4.997 -6.059 1.00 1.00 C ATOM 502 C GLN A 34 4.883 -3.567 -5.579 1.00 1.00 C ATOM 503 O GLN A 34 4.091 -2.821 -6.166 1.00 1.00 O ATOM 504 CB GLN A 34 6.432 -5.046 -6.863 1.00 1.00 C ATOM 505 CG GLN A 34 7.716 -5.177 -6.038 1.00 1.00 C ATOM 506 CD GLN A 34 8.966 -5.228 -6.919 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.964 -4.570 -6.628 1.00 1.00 O ATOM 508 NE2 GLN A 34 8.974 -6.003 -7.992 1.00 1.00 N ATOM 0 H GLN A 34 3.465 -4.613 -7.288 1.00 1.00 H new ATOM 0 HA GLN A 34 5.176 -5.666 -5.200 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.380 -5.886 -7.555 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.501 -4.140 -7.466 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.792 -4.334 -5.351 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.665 -6.080 -5.430 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.147 -6.549 -8.233 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.808 -6.055 -8.578 1.00 1.00 H new ATOM 517 N CYS A 35 5.623 -3.151 -4.560 1.00 1.00 N ATOM 518 CA CYS A 35 5.600 -1.783 -4.074 1.00 1.00 C ATOM 519 C CYS A 35 6.668 -0.932 -4.733 1.00 1.00 C ATOM 520 O CYS A 35 7.777 -1.382 -5.034 1.00 1.00 O ATOM 521 CB CYS A 35 5.816 -1.741 -2.573 1.00 1.00 C ATOM 522 SG CYS A 35 4.375 -2.276 -1.646 1.00 1.00 S ATOM 0 H CYS A 35 6.260 -3.760 -4.046 1.00 1.00 H new ATOM 0 HA CYS A 35 4.618 -1.381 -4.324 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.664 -2.375 -2.315 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.076 -0.725 -2.277 1.00 1.00 H new ATOM 527 N HIS A 36 6.360 0.355 -4.853 1.00 1.00 N ATOM 528 CA HIS A 36 7.285 1.354 -5.386 1.00 1.00 C ATOM 529 C HIS A 36 7.174 2.673 -4.608 1.00 1.00 C ATOM 530 O HIS A 36 6.112 2.930 -4.035 1.00 1.00 O ATOM 531 CB HIS A 36 7.022 1.538 -6.894 1.00 1.00 C ATOM 532 CG HIS A 36 5.672 2.131 -7.236 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.340 3.472 -7.144 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.567 1.449 -7.673 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.051 3.606 -7.500 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.574 2.392 -7.835 1.00 1.00 N ATOM 0 H HIS A 36 5.455 0.739 -4.582 1.00 1.00 H new ATOM 0 HA HIS A 36 8.311 1.008 -5.261 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.800 2.179 -7.308 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.112 0.569 -7.385 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.964 4.226 -6.857 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.489 0.387 -7.854 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.493 4.530 -7.515 1.00 1.00 H new ATOM 0 HE2 HIS A 36 2.626 2.200 -8.158 1.00 1.00 H new ATOM 545 N PRO A 37 8.226 3.515 -4.580 1.00 1.00 N ATOM 546 CA PRO A 37 8.135 4.841 -3.978 1.00 1.00 C ATOM 547 C PRO A 37 7.192 5.703 -4.828 1.00 1.00 C ATOM 548 O PRO A 37 6.954 5.376 -5.998 1.00 1.00 O ATOM 549 CB PRO A 37 9.552 5.424 -3.955 1.00 1.00 C ATOM 550 CG PRO A 37 10.452 4.388 -4.633 1.00 1.00 C ATOM 551 CD PRO A 37 9.521 3.326 -5.212 1.00 1.00 C ATOM 0 HA PRO A 37 7.738 4.805 -2.964 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.589 6.377 -4.483 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.878 5.613 -2.932 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.052 4.848 -5.418 1.00 1.00 H new ATOM 0 HG3 PRO A 37 11.146 3.948 -3.917 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.442 3.429 -6.294 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.905 2.325 -5.015 1.00 1.00 H new ATOM 559 N PHE A 38 6.665 6.809 -4.299 1.00 1.00 N ATOM 560 CA PHE A 38 5.833 7.729 -5.057 1.00 1.00 C ATOM 561 C PHE A 38 5.847 9.093 -4.378 1.00 1.00 C ATOM 562 O PHE A 38 6.337 9.230 -3.254 1.00 1.00 O ATOM 563 CB PHE A 38 4.405 7.175 -5.229 1.00 1.00 C ATOM 564 CG PHE A 38 3.458 7.343 -4.054 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.526 6.492 -2.934 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.458 8.329 -4.112 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.577 6.615 -1.901 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.517 8.447 -3.079 1.00 1.00 C ATOM 569 CZ PHE A 38 1.566 7.584 -1.974 1.00 1.00 C ATOM 0 H PHE A 38 6.807 7.088 -3.328 1.00 1.00 H new ATOM 0 HA PHE A 38 6.238 7.843 -6.062 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.956 7.656 -6.098 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.479 6.112 -5.456 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.305 5.746 -2.867 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.414 9.000 -4.957 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.628 5.958 -1.046 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.751 9.206 -3.134 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.831 7.665 -1.186 1.00 1.00 H new ATOM 579 N VAL A 39 5.328 10.094 -5.081 1.00 1.00 N ATOM 580 CA VAL A 39 5.249 11.466 -4.624 1.00 1.00 C ATOM 581 C VAL A 39 3.896 11.629 -3.937 1.00 1.00 C ATOM 582 O VAL A 39 2.856 11.478 -4.570 1.00 1.00 O ATOM 583 CB VAL A 39 5.441 12.406 -5.831 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.160 13.862 -5.460 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.877 12.297 -6.375 1.00 1.00 C ATOM 0 H VAL A 39 4.939 9.962 -6.015 1.00 1.00 H new ATOM 0 HA VAL A 39 6.030 11.721 -3.908 1.00 1.00 H new ATOM 0 HB VAL A 39 4.730 12.096 -6.597 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.305 14.495 -6.335 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.132 13.957 -5.111 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.842 14.174 -4.669 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.995 12.967 -7.227 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.584 12.575 -5.594 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.070 11.272 -6.691 1.00 1.00 H new ATOM 595 N TYR A 40 3.909 11.909 -2.642 1.00 1.00 N ATOM 596 CA TYR A 40 2.743 12.222 -1.835 1.00 1.00 C ATOM 597 C TYR A 40 2.914 13.663 -1.336 1.00 1.00 C ATOM 598 O TYR A 40 3.958 14.270 -1.576 1.00 1.00 O ATOM 599 CB TYR A 40 2.621 11.126 -0.768 1.00 1.00 C ATOM 600 CG TYR A 40 1.818 11.448 0.467 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.414 11.484 0.436 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.502 11.685 1.669 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.303 11.739 1.616 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.794 11.882 2.861 1.00 1.00 C ATOM 605 CZ TYR A 40 0.382 11.913 2.839 1.00 1.00 C ATOM 606 OH TYR A 40 -0.301 12.126 3.988 1.00 1.00 O ATOM 0 H TYR A 40 4.774 11.924 -2.102 1.00 1.00 H new ATOM 0 HA TYR A 40 1.791 12.211 -2.365 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.180 10.247 -1.237 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.627 10.849 -0.453 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.112 11.316 -0.492 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.582 11.716 1.675 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.381 11.802 1.588 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.325 12.010 3.793 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.076 12.698 3.807 1.00 1.00 H new ATOM 616 N GLY A 41 1.905 14.240 -0.682 1.00 1.00 N ATOM 617 CA GLY A 41 1.916 15.646 -0.289 1.00 1.00 C ATOM 618 C GLY A 41 1.683 15.945 1.187 1.00 1.00 C ATOM 619 O GLY A 41 1.512 17.112 1.527 1.00 1.00 O ATOM 0 H GLY A 41 1.057 13.743 -0.410 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.878 16.072 -0.575 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.152 16.167 -0.867 1.00 1.00 H new ATOM 623 N GLY A 42 1.657 14.945 2.071 1.00 1.00 N ATOM 624 CA GLY A 42 1.554 15.136 3.522 1.00 1.00 C ATOM 625 C GLY A 42 0.121 15.337 4.018 1.00 1.00 C ATOM 626 O GLY A 42 -0.201 14.933 5.132 1.00 1.00 O ATOM 0 H GLY A 42 1.708 13.964 1.796 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.984 14.270 4.025 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.152 16.001 3.809 1.00 1.00 H new ATOM 630 N CYS A 43 -0.728 15.956 3.202 1.00 1.00 N ATOM 631 CA CYS A 43 -2.157 16.127 3.422 1.00 1.00 C ATOM 632 C CYS A 43 -2.891 14.808 3.123 1.00 1.00 C ATOM 633 O CYS A 43 -2.264 13.757 2.962 1.00 1.00 O ATOM 634 CB CYS A 43 -2.666 17.311 2.595 1.00 1.00 C ATOM 635 SG CYS A 43 -2.086 17.385 0.891 1.00 1.00 S ATOM 0 H CYS A 43 -0.419 16.373 2.324 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.360 16.365 4.466 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.756 17.282 2.587 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.375 18.233 3.098 1.00 1.00 H new ATOM 640 N GLU A 44 -4.221 14.865 3.148 1.00 1.00 N ATOM 641 CA GLU A 44 -5.188 13.787 2.961 1.00 1.00 C ATOM 642 C GLU A 44 -4.718 12.724 1.958 1.00 1.00 C ATOM 643 O GLU A 44 -4.287 13.033 0.844 1.00 1.00 O ATOM 644 CB GLU A 44 -6.534 14.351 2.478 1.00 1.00 C ATOM 645 CG GLU A 44 -7.133 15.417 3.404 1.00 1.00 C ATOM 646 CD GLU A 44 -6.505 16.795 3.169 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.791 17.414 2.122 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.631 17.162 3.987 1.00 1.00 O ATOM 0 H GLU A 44 -4.693 15.753 3.316 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.296 13.308 3.934 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.401 14.781 1.485 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.245 13.531 2.378 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.209 15.476 3.242 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.983 15.122 4.442 1.00 1.00 H new ATOM 655 N GLY A 45 -4.874 11.455 2.327 1.00 1.00 N ATOM 656 CA GLY A 45 -4.610 10.306 1.483 1.00 1.00 C ATOM 657 C GLY A 45 -5.412 9.125 2.019 1.00 1.00 C ATOM 658 O GLY A 45 -5.862 9.155 3.167 1.00 1.00 O ATOM 0 H GLY A 45 -5.200 11.195 3.258 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.891 10.519 0.452 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.545 10.073 1.481 1.00 1.00 H new ATOM 662 N ASN A 46 -5.582 8.085 1.201 1.00 1.00 N ATOM 663 CA ASN A 46 -6.265 6.862 1.620 1.00 1.00 C ATOM 664 C ASN A 46 -5.208 5.861 2.108 1.00 1.00 C ATOM 665 O ASN A 46 -4.020 6.170 2.187 1.00 1.00 O ATOM 666 CB ASN A 46 -7.139 6.251 0.503 1.00 1.00 C ATOM 667 CG ASN A 46 -8.279 7.115 -0.029 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.269 8.332 0.051 1.00 1.00 O ATOM 669 ND2 ASN A 46 -9.281 6.491 -0.629 1.00 1.00 N ATOM 0 H ASN A 46 -5.252 8.067 0.236 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.954 7.109 2.428 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.490 5.993 -0.333 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.564 5.319 0.876 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -10.051 7.028 -1.028 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.283 5.473 -0.692 1.00 1.00 H new ATOM 676 N GLY A 47 -5.650 4.632 2.377 1.00 1.00 N ATOM 677 CA GLY A 47 -4.863 3.560 2.976 1.00 1.00 C ATOM 678 C GLY A 47 -3.565 3.190 2.261 1.00 1.00 C ATOM 679 O GLY A 47 -2.629 2.771 2.936 1.00 1.00 O ATOM 0 H GLY A 47 -6.608 4.347 2.174 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.620 3.845 4.000 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.488 2.669 3.033 1.00 1.00 H new ATOM 683 N ASN A 48 -3.478 3.307 0.928 1.00 1.00 N ATOM 684 CA ASN A 48 -2.257 2.938 0.204 1.00 1.00 C ATOM 685 C ASN A 48 -1.241 4.070 0.289 1.00 1.00 C ATOM 686 O ASN A 48 -0.973 4.780 -0.686 1.00 1.00 O ATOM 687 CB ASN A 48 -2.519 2.487 -1.242 1.00 1.00 C ATOM 688 CG ASN A 48 -1.312 1.769 -1.846 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.256 1.628 -1.242 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.441 1.262 -3.054 1.00 1.00 N ATOM 0 H ASN A 48 -4.233 3.652 0.335 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.836 2.060 0.694 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.384 1.824 -1.264 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.768 3.355 -1.853 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.665 0.756 -3.480 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.317 1.375 -3.564 1.00 1.00 H new ATOM 697 N ASN A 49 -0.721 4.269 1.496 1.00 1.00 N ATOM 698 CA ASN A 49 0.350 5.190 1.790 1.00 1.00 C ATOM 699 C ASN A 49 1.197 4.460 2.818 1.00 1.00 C ATOM 700 O ASN A 49 0.813 4.310 3.982 1.00 1.00 O ATOM 701 CB ASN A 49 -0.244 6.486 2.361 1.00 1.00 C ATOM 702 CG ASN A 49 0.815 7.544 2.645 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.664 7.408 3.527 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.770 8.637 1.903 1.00 1.00 N ATOM 0 H ASN A 49 -1.053 3.770 2.321 1.00 1.00 H new ATOM 0 HA ASN A 49 0.940 5.474 0.918 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.973 6.888 1.657 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.781 6.260 3.282 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.446 9.386 2.056 1.00 1.00 H new ATOM 0 HD22 ASN A 49 0.060 8.732 1.177 1.00 1.00 H new ATOM 711 N PHE A 50 2.406 4.103 2.412 1.00 1.00 N ATOM 712 CA PHE A 50 3.331 3.332 3.210 1.00 1.00 C ATOM 713 C PHE A 50 4.516 4.206 3.494 1.00 1.00 C ATOM 714 O PHE A 50 4.877 5.132 2.761 1.00 1.00 O ATOM 715 CB PHE A 50 3.679 1.984 2.584 1.00 1.00 C ATOM 716 CG PHE A 50 2.463 1.080 2.605 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.116 0.422 3.801 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.617 0.978 1.485 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.935 -0.333 3.878 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.441 0.210 1.561 1.00 1.00 C ATOM 721 CZ PHE A 50 0.091 -0.431 2.760 1.00 1.00 C ATOM 0 H PHE A 50 2.775 4.351 1.494 1.00 1.00 H new ATOM 0 HA PHE A 50 2.869 3.047 4.155 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.020 2.126 1.559 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.499 1.519 3.131 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.762 0.499 4.663 1.00 1.00 H new ATOM 0 HD2 PHE A 50 1.870 1.489 0.568 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.676 -0.838 4.797 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.195 0.113 0.694 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.826 -0.998 2.822 1.00 1.00 H new ATOM 731 N HIS A 51 5.125 3.870 4.609 1.00 1.00 N ATOM 732 CA HIS A 51 6.202 4.630 5.194 1.00 1.00 C ATOM 733 C HIS A 51 7.564 4.114 4.781 1.00 1.00 C ATOM 734 O HIS A 51 8.571 4.779 4.995 1.00 1.00 O ATOM 735 CB HIS A 51 5.942 4.587 6.697 1.00 1.00 C ATOM 736 CG HIS A 51 4.489 4.970 6.975 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.849 6.094 6.465 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.518 4.036 7.234 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.529 5.825 6.381 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.301 4.588 6.866 1.00 1.00 N ATOM 0 H HIS A 51 4.877 3.039 5.146 1.00 1.00 H new ATOM 0 HA HIS A 51 6.222 5.661 4.841 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.146 3.588 7.084 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.615 5.272 7.213 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.673 3.051 7.649 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.777 6.493 5.988 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.390 4.136 6.948 1.00 1.00 H new ATOM 749 N SER A 52 7.568 2.959 4.142 1.00 1.00 N ATOM 750 CA SER A 52 8.766 2.238 3.774 1.00 1.00 C ATOM 751 C SER A 52 8.424 1.163 2.752 1.00 1.00 C ATOM 752 O SER A 52 7.255 0.863 2.506 1.00 1.00 O ATOM 753 CB SER A 52 9.345 1.598 5.050 1.00 1.00 C ATOM 754 OG SER A 52 8.318 1.007 5.833 1.00 1.00 O ATOM 0 H SER A 52 6.711 2.485 3.858 1.00 1.00 H new ATOM 0 HA SER A 52 9.498 2.912 3.329 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.082 0.842 4.780 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.865 2.355 5.637 1.00 1.00 H new ATOM 0 HG SER A 52 8.712 0.589 6.627 1.00 1.00 H new ATOM 760 N ARG A 53 9.471 0.587 2.155 1.00 1.00 N ATOM 761 CA ARG A 53 9.338 -0.559 1.258 1.00 1.00 C ATOM 762 C ARG A 53 8.777 -1.708 2.093 1.00 1.00 C ATOM 763 O ARG A 53 7.837 -2.353 1.667 1.00 1.00 O ATOM 764 CB ARG A 53 10.686 -0.888 0.620 1.00 1.00 C ATOM 765 CG ARG A 53 10.648 -2.146 -0.253 1.00 1.00 C ATOM 766 CD ARG A 53 9.827 -2.082 -1.548 1.00 1.00 C ATOM 767 NE ARG A 53 9.869 -3.390 -2.221 1.00 1.00 N ATOM 768 CZ ARG A 53 10.111 -3.716 -3.494 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.204 -2.808 -4.458 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.262 -4.993 -3.806 1.00 1.00 N ATOM 0 H ARG A 53 10.433 0.903 2.281 1.00 1.00 H new ATOM 0 HA ARG A 53 8.661 -0.354 0.429 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.010 -0.042 0.014 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.430 -1.021 1.405 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.674 -2.404 -0.517 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.259 -2.965 0.352 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.796 -1.809 -1.324 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.225 -1.310 -2.206 1.00 1.00 H new ATOM 0 HE ARG A 53 9.681 -4.185 -1.610 1.00 1.00 H new ATOM 0 HH11 ARG A 53 10.089 -1.818 -4.239 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.390 -3.100 -5.417 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.193 -5.707 -3.081 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.447 -5.264 -4.772 1.00 1.00 H new ATOM 784 N GLU A 54 9.345 -1.895 3.284 1.00 1.00 N ATOM 785 CA GLU A 54 8.965 -2.824 4.340 1.00 1.00 C ATOM 786 C GLU A 54 7.467 -2.855 4.599 1.00 1.00 C ATOM 787 O GLU A 54 6.830 -3.838 4.242 1.00 1.00 O ATOM 788 CB GLU A 54 9.799 -2.364 5.553 1.00 1.00 C ATOM 789 CG GLU A 54 9.383 -2.720 6.991 1.00 1.00 C ATOM 790 CD GLU A 54 8.739 -1.495 7.662 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.371 -0.411 7.652 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.546 -1.562 8.006 1.00 1.00 O ATOM 0 H GLU A 54 10.160 -1.346 3.556 1.00 1.00 H new ATOM 0 HA GLU A 54 9.173 -3.861 4.077 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.808 -2.750 5.409 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.863 -1.277 5.501 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.680 -3.553 6.981 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.253 -3.044 7.562 1.00 1.00 H new ATOM 799 N SER A 55 6.901 -1.764 5.105 1.00 1.00 N ATOM 800 CA SER A 55 5.484 -1.761 5.501 1.00 1.00 C ATOM 801 C SER A 55 4.561 -2.044 4.308 1.00 1.00 C ATOM 802 O SER A 55 3.532 -2.722 4.405 1.00 1.00 O ATOM 803 CB SER A 55 5.113 -0.446 6.218 1.00 1.00 C ATOM 804 OG SER A 55 5.604 0.740 5.586 1.00 1.00 O ATOM 0 H SER A 55 7.387 -0.879 5.252 1.00 1.00 H new ATOM 0 HA SER A 55 5.336 -2.574 6.212 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.027 -0.381 6.288 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.497 -0.483 7.237 1.00 1.00 H new ATOM 0 HG SER A 55 6.555 0.852 5.795 1.00 1.00 H new ATOM 810 N CYS A 56 4.962 -1.522 3.155 1.00 1.00 N ATOM 811 CA CYS A 56 4.240 -1.716 1.927 1.00 1.00 C ATOM 812 C CYS A 56 4.231 -3.170 1.524 1.00 1.00 C ATOM 813 O CYS A 56 3.163 -3.711 1.274 1.00 1.00 O ATOM 814 CB CYS A 56 4.914 -0.850 0.865 1.00 1.00 C ATOM 815 SG CYS A 56 3.929 -0.597 -0.609 1.00 1.00 S ATOM 0 H CYS A 56 5.802 -0.952 3.057 1.00 1.00 H new ATOM 0 HA CYS A 56 3.197 -1.425 2.048 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.152 0.120 1.301 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.860 -1.312 0.582 1.00 1.00 H new ATOM 820 N GLU A 57 5.410 -3.781 1.459 1.00 1.00 N ATOM 821 CA GLU A 57 5.534 -5.167 1.037 1.00 1.00 C ATOM 822 C GLU A 57 4.803 -6.059 2.043 1.00 1.00 C ATOM 823 O GLU A 57 4.219 -7.067 1.648 1.00 1.00 O ATOM 824 CB GLU A 57 6.975 -5.555 0.740 1.00 1.00 C ATOM 825 CG GLU A 57 7.463 -4.680 -0.429 1.00 1.00 C ATOM 826 CD GLU A 57 7.692 -5.369 -1.777 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.722 -6.073 -1.873 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.072 -4.960 -2.789 1.00 1.00 O ATOM 0 H GLU A 57 6.296 -3.333 1.695 1.00 1.00 H new ATOM 0 HA GLU A 57 5.043 -5.314 0.075 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.601 -5.403 1.619 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.041 -6.612 0.481 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.736 -3.881 -0.578 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.398 -4.208 -0.129 1.00 1.00 H new ATOM 835 N ASP A 58 4.820 -5.663 3.327 1.00 1.00 N ATOM 836 CA ASP A 58 4.073 -6.302 4.403 1.00 1.00 C ATOM 837 C ASP A 58 2.581 -6.254 4.078 1.00 1.00 C ATOM 838 O ASP A 58 1.876 -7.210 4.408 1.00 1.00 O ATOM 839 CB ASP A 58 4.365 -5.649 5.761 1.00 1.00 C ATOM 840 CG ASP A 58 3.892 -6.541 6.903 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.714 -6.447 7.329 1.00 1.00 O ATOM 842 OD2 ASP A 58 4.708 -7.376 7.352 1.00 1.00 O ATOM 0 H ASP A 58 5.372 -4.866 3.645 1.00 1.00 H new ATOM 0 HA ASP A 58 4.391 -7.342 4.480 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.435 -5.463 5.858 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.867 -4.681 5.819 1.00 1.00 H new ATOM 847 N ALA A 59 2.063 -5.148 3.502 1.00 1.00 N ATOM 848 CA ALA A 59 0.669 -5.143 3.047 1.00 1.00 C ATOM 849 C ALA A 59 0.502 -6.176 1.921 1.00 1.00 C ATOM 850 O ALA A 59 -0.260 -7.125 2.088 1.00 1.00 O ATOM 851 CB ALA A 59 0.210 -3.744 2.635 1.00 1.00 C ATOM 0 H ALA A 59 2.573 -4.279 3.347 1.00 1.00 H new ATOM 0 HA ALA A 59 0.021 -5.430 3.875 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.828 -3.784 2.304 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.294 -3.068 3.486 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.836 -3.381 1.820 1.00 1.00 H new ATOM 857 N CYS A 60 1.196 -5.983 0.797 1.00 1.00 N ATOM 858 CA CYS A 60 1.309 -6.871 -0.353 1.00 1.00 C ATOM 859 C CYS A 60 2.616 -6.473 -1.061 1.00 1.00 C ATOM 860 O CYS A 60 3.002 -5.311 -0.965 1.00 1.00 O ATOM 861 CB CYS A 60 0.144 -6.631 -1.319 1.00 1.00 C ATOM 862 SG CYS A 60 -1.518 -7.173 -0.834 1.00 1.00 S ATOM 0 H CYS A 60 1.737 -5.129 0.661 1.00 1.00 H new ATOM 0 HA CYS A 60 1.297 -7.917 -0.045 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.097 -5.561 -1.520 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.390 -7.122 -2.261 1.00 1.00 H new ATOM 867 N PRO A 61 3.251 -7.283 -1.927 1.00 1.00 N ATOM 868 CA PRO A 61 2.840 -8.567 -2.477 1.00 1.00 C ATOM 869 C PRO A 61 3.004 -9.788 -1.579 1.00 1.00 C ATOM 870 O PRO A 61 2.839 -10.915 -2.046 1.00 1.00 O ATOM 871 CB PRO A 61 3.647 -8.723 -3.772 1.00 1.00 C ATOM 872 CG PRO A 61 4.977 -8.079 -3.388 1.00 1.00 C ATOM 873 CD PRO A 61 4.540 -6.915 -2.502 1.00 1.00 C ATOM 0 HA PRO A 61 1.760 -8.542 -2.621 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.766 -9.768 -4.057 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.174 -8.215 -4.613 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.625 -8.774 -2.854 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.529 -7.737 -4.263 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.274 -6.729 -1.718 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.456 -5.997 -3.084 1.00 1.00 H new